methyl 4-[(1-carbamimidoyl-4-phenyl-cyclohexa-2,5-dien-1-yl)methylsulfonyl]butanoate hydrochloride

Systemtic Name: methyl 4-[(1-carbamimidoyl-4-phenyl-cyclohexa-2,5-dien-1-yl)methylsulfonyl]butanoate hydrochloride Openeye Name: methyl 4-[(1-carbamimidoyl-4-phenyl-cyclohexa-2,5-dien-1-yl)methylsulfonyl]butanoate hydrochloride CAS Name: 4-[(1-carbamimidoyl-4-phenyl-1-cyclohexa-2,5-dienyl)methylsulfonyl]butanoic acid methyl ester hydrochloride IUPAC Name: methyl 4-[(1-carbamimidoyl-4-phenylcyclohexa-2,5-dien-1-yl)methylsulfonyl]butanoate hydrochloride Traditional Name: 4-[(1-amidino-4-phenyl-cyclohexa-2,5-dien-1-yl)methylsulfonyl]butyric acid methyl ester hydrochloride Formula: C19H25ClN2O4S MolecularWeight: 412.9308

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCS(=O)(=O)CC1(C=CC(C=C1)C2=CC=CC=C2)C(=N)N.Cl

Isomeric SMILES

COC(=O)CCCS(=O)(=O)CC1(C=CC(C=C1)C2=CC=CC=C2)C(=N)N.Cl

InChI

InChI=1S/C19H24N2O4S.ClH/c1-25-17(22)8-5-13-26(23,24)14-19(18(20)21)11-9-16(10-12-19)15-6-3-2-4-7-15;/h2-4,6-7,9-12,16H,5,8,13-14H2,1H3,(H3,20,21);1H